ISDA: 9RUE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JJL

IUPAC Name: 2-[(~{Z})-2-(3-nitro-4-oxidanyl-phenyl)ethenyl]-7-(phenylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(/C=C\c2ccccc2)nc2c1CCN(Cc1ccccc1)C2

InChI: InChI=1S/C22H21N3O/c26-22-19-13-14-25(15-18-9-5-2-6-10-18)16-20(19)23-21(24-22)12-11-17-7-3-1-4-8-17/h1-12H,13-16H2,(H,23,24,26)/b12-11-

InChI Key: YTJPTYCOCMDZPH-QXMHVHEDSA-N

Physiochemical Descriptor:

Formula: C22 H20 N4 O4

Molecular weight: 404.419

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(~{Z})-2-(3-nitro-4-oxidanyl-phenyl)ethenyl]-7-(phenylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H20N4O4/c27-20-8-6-15(12-19(20)26(29)30)7-9-21-23-18-14-25(11-10-17(18)22(28)24-21)13-16-4-2-1-3-5-16/h1-9,12,27H,10-11,13-14H2,(H,23,24,28)/b9-7-
InChIKey	InChI	1.06	JTYPWCVMZDPROU-CLFYSBASSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(\C=C/C2=NC3=C(CCN(Cc4ccccc4)C3)C(=O)N2)cc1[N+]([O-])=O
SMILES	CACTVS	3.385	Oc1ccc(C=CC2=NC3=C(CCN(Cc4ccccc4)C3)C(=O)N2)cc1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2CCC3=C(C2)N=C(NC3=O)/C=C\c4ccc(c(c4)[N+](=O)[O-])O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2CCC3=C(C2)N=C(NC3=O)C=Cc4ccc(c(c4)[N+](=O)[O-])O